3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium

C16H21O2Y- — CID 58774427

IUPAC3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium
SMILESCCC1CC(CC2COc3ccc(C)[c-]c3O2)C1.[Y]
InChIInChI=1S/C16H21O2.Y/c1-3-12-7-13(8-12)9-14-10-17-15-5-4-11(2)6-16(15)18-14;/h4-5,12-14H,3,7-10H2,1-2H3;/q-1;
InChIKeyWYAVKOGPEBTWIL-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.76
Rot. Bonds3

About 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium

3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium (PubChem CID 58774427) has the molecular formula C16H21O2Y- and a molecular weight of 334.25 g/mol. Its IUPAC name is 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium.

Molecular Properties

Compound Name3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium
PubChem CID58774427
Molecular FormulaC16H21O2Y-
Molecular Weight334.25 g/mol
Exact Mass334.06
IUPAC Name3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium
SMILESCCC1CC(CC2COc3ccc(C)[c-]c3O2)C1.[Y]
InChIInChI=1S/C16H21O2.Y/c1-3-12-7-13(8-12)9-14-10-17-15-5-4-11(2)6-16(15)18-14;/h4-5,12-14H,3,7-10H2,1-2H3;/q-1;
InChIKeyWYAVKOGPEBTWIL-UHFFFAOYSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Octahydronaphtho-dioxin
CID 166175005
(11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene
CID 126704425
4-(2-Buta-1,3-dien-2-yloxypropoxy)-1-methoxy-3-methyl-1,2,4a,5-tetrahydronaphthalene
CID 163541209
(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidene-15-(2-methylpropoxy)hexadeca-4,8-diene
CID 145121995

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium?
The IUPAC name of 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium (CID 58774427) is 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium.
What is the SMILES notation for 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium?
The canonical SMILES for 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium is CCC1CC(CC2COc3ccc(C)[c-]c3O2)C1.[Y].
What is the InChIKey of 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium?
The InChIKey is WYAVKOGPEBTWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21O2.Y/c1-3-12-7-13(8-12)9-14-10-17-15-5-4-11(2)6-16(15)18-14;/h4-5,12-14H,3,7-10H2,1-2H3;/q-1;.
What are the key properties of 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium?
3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium has a molecular weight of 334.25 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylcyclobutyl)methyl]-6-methyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium is sourced from PubChem (CID 58774427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).